AG00ICPF

761423-87-4 | D-Glucitol,1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)-

AG00ICPF

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CAS Number	761423-87-4
Catalog Number	AG00ICPF(AGN-PC-0U93T8)
Chemical Name	D-Glucitol,1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)-
IUPAC Name	(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI	InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
InChI Key	AHFWIQIYAXSLBA-RQXATKFSSA-N
MDL Number	MFCD19443744
Molecular Formula	C21H21FO5S
Molecular Weight	404.4518
SMILES	O[C@H]1[C@H](C2=CC=C(F)C(CC3=CC4=CC=CC=C4S3)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O
UNII	3N2N8OOR7X
Synonyms	(1S)-1,5-anhydro-1-(3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl)-D-glucitol, ASP-1941, ASP1941, ipragliflozin, Suglat, Ipragliflozin, 761423-87-4, suglat, ASP1941, UNII-3N2N8OOR7X, ASP-1941, Ipragliflozin (ASP1941), Ipragliflozin [INN], ASP 1941, 3N2N8OOR7X, CHEMBL2018096, Ipragliflozin (INN), (1S)-1,5-Anhydro-1-c-[3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl]-D-glucitol, (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol, (1S)-1,5-Anhydro-1-C-(3-((1-benzothiophen-2-yl)methyl)-4-fluorophenyl)-D-glucitol, (2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)-4-fluorophenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, Tube104, ipragliflozin-asp-1941, SCHEMBL337645, C21H21FO5S, GTPL9394, AHFWIQIYAXSLBA-RQXATKFSSA-N, CHEBI:134724, EX-A2770, 3742AH, BDBM50381554, MFCD19443744, ZINC38897728, AKOS025405258, API0013950, CS-2432, DB11698, SB11168, AC-29008, AS-39358, BC600264, HY-14894, A13556, D10196, (1S)-1,5-anhydro-1-[3-(1-benzothien-2-ylmethyl)-4-fluorophenyl]-D-glucitol, (1S)-1,5-anhydro-1-C-[3-(1-benzothiophene-2-ylmethyl)-4-fluorophenyl]-D-glucitol, D-Glucitol,1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)-4-fluorophenyl]-, (1S)-, (2S,3R,4R,5S,6R)-2-{3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl}-6-(hydroxymethyl)oxane-3,4,5-triol, Ipragliflozin L-proline, ACN-037451, CID10453870, CID 10453870, PF-04971729, 1210344-57-2,

Complexity	525
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	404.109g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	404.452g/mol
Monoisotopic Mass	404.109g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	118A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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